1704 lines
72 KiB
Plaintext
1704 lines
72 KiB
Plaintext
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Working directory : /state/partition1/1195246/molpro.QeyGoznDLG/
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Global scratch directory : /state/partition1/1195246/molpro.QeyGoznDLG/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195246/molpro.QeyGoznDLG/
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id : irsamc
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Nodes nprocs
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compute-14-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,thiophene, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation
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memory,2000,m
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file,2,thiophene_sa3cas7_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.33342542 -0.09858421
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C 0.00000000 -2.33342542 -0.09858421
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C 0.00000000 1.34371718 -2.48297725
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C 0.00000000 -1.34371718 -2.48297725
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S 0.00000000 0.00000000 2.17250692
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H 0.00000000 4.29028016 0.44577296
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H 0.00000000 -4.29028016 0.44577296
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H 0.00000000 2.48760051 -4.16768392
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H 0.00000000 -2.48760051 -4.16768392}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,6,7,2
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closed,11,1,7,0
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wf,44,1,0
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wf,44,3,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,44,1,0}
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{RS3,shift=0.3
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wf,44,3,0}
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{RS3,shift=0.3
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wf,44,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,44,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,44,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,44,3,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * thiophene, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 23:15:38
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 thiophene_sa3cas7_avtz_b2.wfu assigned. Implementation=df Size= 20.11 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 44.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.37527974 -0.09289626 0.91632953
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.28288442
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_HOMO = 1.40000000
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_EHOMO = -0.32520569
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_LUMO = 4.20000000
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_ELUMO = 0.12596422
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_ENERGY(1:3) = -551.42552448 -551.17545108 -551.17059169
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 202.70065094
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 11-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/THIOPHENE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:56:30
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 1.74774790 1.74774790 1.74774790
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -3.66244872 -3.66244872 -3.66244872
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = 0.76176703 0.81908686 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.69187892
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.11 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.00
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REAL TIME * 0.18 SEC
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DISK USED * 31.60 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry S S aug-cc-pVTZ selected for orbital group 2
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Library entry S P aug-cc-pVTZ selected for orbital group 2
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Library entry S D aug-cc-pVTZ selected for orbital group 2
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Library entry S F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.333425420 -0.098584210
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2 C 6.00 0.000000000 -2.333425420 -0.098584210
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3 C 6.00 0.000000000 1.343717180 -2.482977250
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4 C 6.00 0.000000000 -1.343717180 -2.482977250
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5 S 16.00 0.000000000 0.000000000 2.172506920
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6 H 1.00 0.000000000 4.290280160 0.445772960
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7 H 1.00 0.000000000 -4.290280160 0.445772960
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8 H 1.00 0.000000000 2.487600510 -4.167683920
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9 H 1.00 0.000000000 -2.487600510 -4.167683920
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Bond lengths in Bohr (Angstrom)
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1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212
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( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950)
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2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149
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( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975)
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Bond angles
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1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489
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2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813
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4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723
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5-2-7 120.23011723
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NUCLEAR CHARGE: 44
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NUMBER OF PRIMITIVE AOS: 460
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NUMBER OF SYMMETRY AOS: 407
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NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 202.70065094
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Eigenvalues of metric
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1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03
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2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01
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3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04
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4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-02 0.698E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2137.260 MB (compressed) written to integral file ( 61.4%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.75 SEC, REAL TIME: 9.12 SEC
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SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.09 SEC, REAL TIME: 5.45 SEC
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FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 1805.70 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.11 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 31.27 31.16 0.00
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REAL TIME * 37.08 SEC
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DISK USED * 6.08 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 19 ( 11 1 7 0 )
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Number of active orbitals: 7 ( 0 5 0 2 )
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Number of external orbitals: 300 ( 102 52 97 49 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 260 (625 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 230 (600 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2216 ( 5 closed/active, 1853 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 4041
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 23 59 0 -551.25718908 -551.25718908 -0.00000000 0.00001457 0.00000000 0.00000004 0.16E-03 5.29
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.13E-07)
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Final energy: -551.25718908
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 1.00003
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2.1 2.00000 0.00000 1 1 s 1.00027
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3.1 2.00000 0.00000 3 1 s 1.00066
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4.1 2.00000 0.00000 5 2 s 0.99863
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5.1 2.00000 0.00000 5 1 pz 0.99772
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6.1 2.00000 0.00000 1 2 s 0.55239 3 2 s 0.53039 5 3 s 0.41423
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7.1 2.00000 0.00000 1 1 pz 0.29680 3 2 s -0.64206 5 3 s 0.62714
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8.1 2.00000 0.00000 1 2 s 0.54870 1 1 py 0.33640 3 1 py 0.34931 5 3 s -0.40719
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6 1 s 0.54598
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9.1 2.00000 0.00000 1 1 py -0.38011 3 1 pz 0.54381 6 1 s -0.35110 8 1 s -0.54508
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10.1 2.00000 0.00000 1 1 pz -0.38811 1 1 py -0.26218 3 1 py 0.79385 6 1 s -0.42504
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8 1 s 0.37119
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11.1 2.00000 0.00000 1 1 pz -0.36666 3 1 pz 0.31760 5 3 s 0.28335 5 2 pz 0.74286
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8 1 s -0.31634
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1.2 2.00000 0.00000 5 1 px 0.99916
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2.2 1.00000 0.00000 1 1 px 0.47706 3 1 px 0.30126 5 2 px 0.63027
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3.2 1.00000 0.00000 3 1 px -0.67546 5 2 px 0.59054
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4.2 1.00000 0.00000 1 1 px 0.55531 1 3 px 0.28749 1 4 px 1.23951 3 1 px -0.35297
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3 4 px -0.74208 5 2 px -0.54003 5 5 px -0.59744
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5.2 1.00000 0.00000 3 4 px 0.60090 5 4 px -0.25254 5 5 px 0.26211
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6.2 1.00000 0.00000 1 1 px -0.88978 1 3 px 0.47437 1 4 px 2.28195 3 1 px 0.44358
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3 3 px -0.30143 3 4 px -1.45582 5 5 px -1.09248
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1.3 2.00000 0.00000 1 1 s 1.00065
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2.3 2.00000 0.00000 3 1 s 1.00012
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3.3 2.00000 0.00000 5 1 py 0.99472
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4.3 2.00000 0.00000 1 2 s 0.75982 1 4 s -0.25542 3 2 s 0.47300 6 1 s 0.30727
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5.3 2.00000 0.00000 1 2 s 0.30716 1 1 pz 0.42923 3 2 s -0.54147 5 2 py 0.29773
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6 1 s 0.38395 8 1 s -0.46346 8 3 s 0.31819
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6.3 2.00000 0.00000 1 1 py -0.58862 1 1 pz -0.26291 3 1 pz 0.51871 6 1 s -0.55838
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6 3 s 0.25347 8 1 s -0.47837 8 3 s 0.33326
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7.3 2.00000 0.00000 1 5 s -0.42457 1 1 py -0.37465 1 1 pz 0.44591 3 4 s 0.27314
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3 5 s 0.61665 3 1 pz -0.38899 5 2 py 0.55843 6 1 s -0.35209
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8 1 s 0.46783
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1.4 1.00000 0.00000 1 1 px 0.75824 3 1 px 0.43895
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2.4 1.00000 0.00000 1 1 px -0.59018 3 1 px 1.02801
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CI Coefficients of symmetry 1
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=============================
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22000 20 0.95105486
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22200 00 -0.11627546
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2ab00 ba 0.07352237
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2ba00 ab 0.07352237
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20000 22 -0.07276475
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22000 02 -0.06836503
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22a0b 00 0.06674983
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22b0a 00 -0.06674983
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2ab00 20 -0.06387949
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2ba00 20 0.06387949
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a2b00 20 -0.05839816
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b2a00 20 0.05839816
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20200 20 -0.05702760
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Energy: -551.42552507
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CI Coefficients of symmetry 3
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=============================
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220a0 b0 -0.62124570 0.25707814
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220b0 a0 0.62124570 -0.25707814
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22a00 b0 -0.25797163 -0.61399756
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22b00 a0 0.25797163 0.61399756
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a2200 b0 0.05012270 0.10538708
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b2200 a0 -0.05012270 -0.10538708
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2a000 2b 0.01309985 -0.08949229
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|
2b000 2a -0.01309985 0.08949229
|
|
200a0 2b -0.07618493 0.03515183
|
|
200b0 2a 0.07618493 -0.03515183
|
|
b2ba0 a0 0.06861178 -0.03257337
|
|
a2ab0 b0 0.06861178 -0.03257337
|
|
2a200 b0 0.03497830 0.06478216
|
|
2b200 a0 -0.03497830 -0.06478216
|
|
200a0 b2 0.05872810 -0.01709740
|
|
200b0 a2 -0.05872810 0.01709740
|
|
2200b a0 0.01937304 0.05847876
|
|
2200a b0 -0.01937304 -0.05847876
|
|
220a0 0b 0.05316936 0.00044031
|
|
220b0 0a -0.05316936 -0.00044031
|
|
20a00 b2 0.02583859 0.05216683
|
|
20b00 a2 -0.02583859 -0.05216683
|
|
|
|
Energy: -551.17545048 -551.17059170
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -551.425525068810
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.73720216
|
|
One electron energy -1160.19558476
|
|
Two electron energy 406.06940875
|
|
Virial ratio 1.99943510
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37527986
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.95380379
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -551.175450483399
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 550.75997192
|
|
One electron energy -1153.93725276
|
|
Two electron energy 400.06115133
|
|
Virial ratio 2.00075437
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.09282634
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.23592556
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -551.170591696223
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.24101953
|
|
One electron energy -1157.02396086
|
|
Two electron energy 403.15271822
|
|
Virial ratio 1.99987224
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.91602218
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.32814365
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.375279859436 au = -0.953803785144 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.092826335042 au = -0.235925556617 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> 0.916022178994 au = 2.328143649688 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> 0.761785415850 au = 1.936138577215 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> 0.819081564504 au = 2.081761322711 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -92.02872 5 1 s 1.00003
|
|
2.1 2.00000 -11.30818 1 1 s 1.00027
|
|
3.1 2.00000 -11.26721 3 1 s 1.00066
|
|
4.1 2.00000 -9.02836 5 2 s 0.99863
|
|
5.1 2.00000 -6.70845 5 1 pz 0.99772
|
|
6.1 2.00000 -1.21067 1 2 s 0.55239 3 2 s 0.53039 5 3 s 0.41423
|
|
7.1 2.00000 -1.01979 1 1 pz 0.29680 3 2 s -0.64206 5 3 s 0.62714
|
|
8.1 2.00000 -0.80528 1 2 s 0.54870 1 1 py 0.33640 3 1 py 0.34931 5 3 s -0.40719
|
|
6 1 s 0.54598
|
|
9.1 2.00000 -0.73120 1 1 py -0.38011 3 1 pz 0.54381 6 1 s -0.35110 8 1 s -0.54508
|
|
10.1 2.00000 -0.58504 1 1 pz -0.38811 1 1 py -0.26218 3 1 py 0.79385 6 1 s -0.42504
|
|
8 1 s 0.37119
|
|
11.1 2.00000 -0.51162 1 1 pz -0.36666 3 1 pz 0.31760 5 3 s 0.28335 5 2 pz 0.74286
|
|
8 1 s -0.31634
|
|
1.2 2.00000 -6.70792 5 1 px 0.99916
|
|
2.2 1.95209 -0.53909 1 1 px 0.47119 3 1 px 0.43351 5 2 px 0.52733
|
|
3.2 1.92784 -0.36916 3 1 px -0.59349 5 2 px 0.71403
|
|
4.2 0.38419 0.04271 1 1 px 0.61445 1 3 px 0.26977 1 4 px 1.10484 3 1 px -0.34169
|
|
3 4 px -0.78351 5 2 px -0.49370 5 5 px -0.59548
|
|
5.2 0.33426 0.07374 1 4 px 0.47918 3 4 px 0.44452 5 4 px -0.27840
|
|
6.2 0.02191 0.30836 1 1 px -0.86979 1 3 px 0.48339 1 4 px 2.31365 3 1 px 0.44001
|
|
3 3 px -0.30806 3 4 px -1.49020 5 5 px -1.11585
|
|
1.3 2.00000 -11.30820 1 1 s 1.00065
|
|
2.3 2.00000 -11.26614 3 1 s 1.00012
|
|
3.3 2.00000 -6.70918 5 1 py 0.99472
|
|
4.3 2.00000 -1.02267 1 2 s 0.75982 1 4 s -0.25542 3 2 s 0.47300 6 1 s 0.30727
|
|
5.3 2.00000 -0.78591 1 2 s 0.30716 1 1 pz 0.42923 3 2 s -0.54147 5 2 py 0.29772
|
|
6 1 s 0.38395 8 1 s -0.46346 8 3 s 0.31819
|
|
6.3 2.00000 -0.61338 1 1 py -0.58862 1 1 pz -0.26291 3 1 pz 0.51871 6 1 s -0.55838
|
|
6 3 s 0.25347 8 1 s -0.47837 8 3 s 0.33326
|
|
7.3 2.00000 -0.56494 1 5 s -0.42457 1 1 py -0.37466 1 1 pz 0.44591 3 4 s 0.27313
|
|
3 5 s 0.61665 3 1 pz -0.38899 5 2 py 0.55843 6 1 s -0.35209
|
|
8 1 s 0.46783
|
|
1.4 1.31169 -0.27333 1 1 px 0.75962 3 1 px 0.43655
|
|
2.4 0.06800 0.23147 1 1 px -0.58841 3 1 px 1.02903
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
22000 20 0.95678121
|
|
22200 00 -0.12228566
|
|
22000 02 -0.06854476
|
|
22a0b 00 0.06479918
|
|
22b0a 00 -0.06479918
|
|
2ab00 ba 0.06363401
|
|
2ba00 ab 0.06363401
|
|
20000 22 -0.05917963
|
|
20200 20 -0.05654039
|
|
a2b00 ba -0.05509006
|
|
b2a00 ab -0.05509006
|
|
|
|
Energy: -551.42552507
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
220b0 a0 0.65446226 -0.14979267
|
|
220a0 b0 -0.65446226 0.14979267
|
|
22a00 b0 -0.14607201 -0.63993597
|
|
22b00 a0 0.14607201 0.63993597
|
|
a2200 b0 0.03122410 0.11824246
|
|
b2200 a0 -0.03122410 -0.11824246
|
|
2b200 a0 -0.04012268 -0.10191819
|
|
2a200 b0 0.04012268 0.10191819
|
|
2a000 2b 0.01199548 -0.09781670
|
|
2b000 2a -0.01199548 0.09781670
|
|
2200b a0 0.01464407 0.08390990
|
|
2200a b0 -0.01464407 -0.08390990
|
|
b2ba0 a0 0.07813479 -0.01139853
|
|
a2ab0 b0 0.07813479 -0.01139853
|
|
200a0 2b -0.06975973 0.02511404
|
|
200b0 2a 0.06975973 -0.02511404
|
|
abb00 2a 0.01087339 0.05571196
|
|
baa00 2b 0.01087339 0.05571196
|
|
ba0a0 2b 0.05261131 -0.01201301
|
|
ab0b0 2a 0.05261131 -0.01201301
|
|
200a0 b2 0.05182541 -0.00551803
|
|
200b0 a2 -0.05182541 0.00551803
|
|
220a0 0b 0.05165626 -0.00120967
|
|
220b0 0a -0.05165626 0.00120967
|
|
a2ba0 b0 -0.05028164 0.01163155
|
|
b2ab0 a0 -0.05028164 0.01163155
|
|
|
|
Energy: -551.17545048 -551.17059170
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1915.19 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 40.23 8.96 31.16 0.00
|
|
REAL TIME * 46.92 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 23922 conf 61740 CSFs
|
|
N-1 el internal: 25451 conf 107310 CSFs
|
|
N-2 el internal: 13546 conf 83646 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 0 5 0 2 )
|
|
Number of external orbitals: 300 ( 102 52 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.85 sec, npass= 1 Memory used: 4.48 MW
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42552507
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 107310
|
|
|
|
Number of internal configurations: 27082
|
|
Number of singly external configurations: 5947680
|
|
Number of doubly external configurations: 3264805
|
|
Total number of contracted configurations: 9239567
|
|
Total number of uncontracted configurations: 1017332776
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23904630
|
|
Zeroth-order valence energy: -16.62645897
|
|
Zeroth-order total energy: -457.16485433
|
|
First-order energy: -94.26067074
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9479396 words, CPU-Time: 0.39 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 953439 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.05785327 -0.01735598 -551.44288105 -0.01735598 -0.72329470 0.58D-01 0.17D+00 8.07
|
|
2 1 1 1.22382566 -0.77411626 -552.19964133 -0.75676028 0.00419981 0.43D-03 0.38D-03 15.41
|
|
3 1 1 1.21535056 -0.77308814 -552.19861320 0.00102813 -0.00081995 0.68D-05 0.34D-05 22.76
|
|
4 1 1 1.21586373 -0.77325889 -552.19878396 -0.00017076 0.00007281 0.11D-06 0.85D-07 30.07
|
|
5 1 1 1.21582999 -0.77324907 -552.19877414 0.00000983 -0.00001124 0.31D-08 0.15D-08 37.39
|
|
6 1 1 1.21583424 -0.77325035 -552.19877542 -0.00000128 0.00000134 0.63D-10 0.57D-10 44.71
|
|
7 1 1 1.21583383 -0.77325023 -552.19877529 0.00000012 -0.00000022 0.25D-11 0.13D-11 52.03
|
|
8 1 1 1.21583389 -0.77325024 -552.19877531 -0.00000002 0.00000003 0.62D-13 0.58D-13 59.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.21583389 -0.70850008 -552.13402515
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00255146 0.00118872
|
|
Space S -0.11986786 0.05309962
|
|
Space P -0.58608075 0.16154554
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 11.7% 7.5%
|
|
P 0.1% 65.0% 1.1%
|
|
|
|
Initialization: 7.9%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 59.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00118872 gnorms= 0.05309962 gnormp= 0.16154554 gnorm= 1.21583389
|
|
ecorri= -0.00255146 ecorrs= -0.11986786 ecorrp= -0.58608075 ecorr= -0.77325024
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222000222220 0.9567812
|
|
22222222200222200 -0.1222858
|
|
2222222/\002222/\ -0.1116863
|
|
22222222/0\222200 0.0916401
|
|
222222/2/002222\\ 0.0793914
|
|
22222222000222202 -0.0685445
|
|
222222/2\002222/\ 0.0643435
|
|
2222222/\00222220 -0.0610827
|
|
22222220000222222 -0.0591798
|
|
222222/\000222222 -0.0572517
|
|
22222220200222220 -0.0565404
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00118872 -0.00255146 0.76768095
|
|
Singles 0.05309962 -0.11986786 -0.26164528
|
|
Pairs 0.16154554 -0.58608075 -1.27928591
|
|
Total 1.21583389 -0.70850007 -0.77325024
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42552507
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.84225748
|
|
One electron energy -1159.07302403
|
|
Two electron energy 404.17359778
|
|
Virial quotient -1.00064605
|
|
Correlation energy -0.77325024
|
|
!RSPT2 STATE 1.1 Energy -552.198775312139
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.34078590
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.86613462
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.081486247587
|
|
|
|
Correlation energy -0.79753982
|
|
!RSPT3 STATE 1.1 Energy -552.223064890930
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1915.19 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 273.15 232.92 8.96 31.16 0.00
|
|
REAL TIME * 283.91 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 23097 conf 60465 CSFs
|
|
N-1 el internal: 23801 conf 102860 CSFs
|
|
N-2 el internal: 11680 conf 81705 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 0 5 0 2 )
|
|
Number of external orbitals: 300 ( 102 52 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.17545048
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.56D-04
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 102860
|
|
|
|
Number of internal configurations: 26218
|
|
Number of singly external configurations: 5722540
|
|
Number of doubly external configurations: 3264805
|
|
Total number of contracted configurations: 9013563
|
|
Total number of uncontracted configurations: 993093336
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23904630
|
|
Zeroth-order valence energy: -19.21666644
|
|
Zeroth-order total energy: -459.75506180
|
|
First-order energy: -91.42038869
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9085604 words, CPU-Time: 0.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 937930 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.06360558 -0.01908167 -551.19453216 -0.01908167 -0.68348168 0.64D-01 0.15D+00 5.62
|
|
2 1 1 1.21851929 -0.76238195 -551.93783243 -0.74330027 -0.00172988 0.15D-03 0.18D-03 12.73
|
|
3 1 1 1.22426377 -0.76485576 -551.94030624 -0.00247381 -0.00035910 0.18D-05 0.65D-06 19.76
|
|
4 1 1 1.22455152 -0.76494678 -551.94039726 -0.00009102 -0.00001648 0.17D-07 0.17D-07 26.81
|
|
5 1 1 1.22456575 -0.76495111 -551.94040159 -0.00000433 -0.00000314 0.58D-09 0.24D-09 33.83
|
|
6 1 1 1.22456732 -0.76495158 -551.94040206 -0.00000047 -0.00000025 0.11D-10 0.11D-10 40.83
|
|
7 1 1 1.22456748 -0.76495163 -551.94040211 -0.00000005 -0.00000005 0.51D-12 0.26D-12 47.82
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22456748 -0.69758138 -551.87303187
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00415322 0.00201246
|
|
Space S -0.13412202 0.06528823
|
|
Space P -0.55930614 0.15726679
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.2%
|
|
S 11.9% 7.9%
|
|
P 0.1% 66.1% 1.3%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 47.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00201246 gnorms= 0.06528823 gnormp= 0.15726679 gnorm= 1.22456748
|
|
ecorri= -0.00415322 ecorrs= -0.13412202 ecorrp= -0.55930614 ecorr= -0.76495163
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220/02222\0 0.9255484
|
|
22222222/002222\0 0.2065814
|
|
222222/2/\02222\0 -0.1353333
|
|
222222200/022222\ 0.0986550
|
|
222222/\0/022222\ 0.0764117
|
|
222222200/02222\2 -0.0732921
|
|
222222220/022220\ -0.0730528
|
|
222222202/02222\0 -0.0698402
|
|
2222222/\/02222\0 0.0661914
|
|
2222222/\/022220\ -0.0661422
|
|
222222/\0/02222\2 -0.0625962
|
|
222222/20\/2222\0 -0.0579930
|
|
2222222/2002222\0 -0.0567427
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00201246 -0.00415322 0.75584294
|
|
Singles 0.06528823 -0.13412201 -0.29415020
|
|
Pairs 0.15726679 -0.55930612 -1.22664437
|
|
Total 1.22456748 -0.69758136 -0.76495163
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.17545048
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.43998102
|
|
One electron energy -1154.28384929
|
|
Two electron energy 399.64279624
|
|
Virial quotient -1.00090748
|
|
Correlation energy -0.76495163
|
|
!RSPT2 STATE 1.3 Energy -551.940402111826
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.06057858
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.15396531
|
|
|
|
!RSPT expec <1.3|H|1.3> -551.816931445930
|
|
|
|
Correlation energy -0.78553674
|
|
!RSPT3 STATE 1.3 Energy -551.960987219351
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1915.19 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 489.06 215.90 232.92 8.96 31.16 0.00
|
|
REAL TIME * 502.36 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 23097 conf 60465 CSFs
|
|
N-1 el internal: 23801 conf 102860 CSFs
|
|
N-2 el internal: 11680 conf 81705 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 0 5 0 2 )
|
|
Number of external orbitals: 300 ( 102 52 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -551.17059170
|
|
1 -551.17545048
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 102860
|
|
|
|
Number of internal configurations: 26218
|
|
Number of singly external configurations: 5722540
|
|
Number of doubly external configurations: 3264805
|
|
Total number of contracted configurations: 9013563
|
|
Total number of uncontracted configurations: 993093336
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.67D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23904630
|
|
Zeroth-order valence energy: -17.56734960
|
|
Zeroth-order total energy: -458.10574495
|
|
First-order energy: -93.06484674
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9085604 words, CPU-Time: 0.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 937930 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.08193076 -0.02457923 -551.19517092 -0.02457923 -0.73715268 0.82D-01 0.16D+00 7.22
|
|
2 1 2 1.24662790 -0.81119836 -551.98179006 -0.78661913 0.00110364 0.10D-03 0.25D-03 14.25
|
|
3 1 2 1.24617213 -0.81181808 -551.98240978 -0.00061972 -0.00059735 0.51D-05 0.92D-06 21.28
|
|
4 1 2 1.24627449 -0.81185769 -551.98244939 -0.00003961 0.00001431 0.29D-07 0.10D-06 28.31
|
|
5 1 2 1.24627842 -0.81185906 -551.98245076 -0.00000137 -0.00000758 0.50D-08 0.71D-09 35.33
|
|
6 1 2 1.24627947 -0.81185938 -551.98245108 -0.00000032 0.00000029 0.39D-10 0.17D-09 42.32
|
|
7 1 2 1.24627965 -0.81185943 -551.98245113 -0.00000005 -0.00000017 0.11D-10 0.13D-11 49.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24627965 -0.73797554 -551.90856723
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00366004 0.00182238
|
|
Space S -0.15261405 0.08082483
|
|
Space P -0.58170145 0.16363243
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.2%
|
|
S 11.5% 7.6%
|
|
P 0.1% 64.0% 1.2%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 49.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00182238 gnorms= 0.08082483 gnormp= 0.16363243 gnorm= 1.24627965
|
|
ecorri= -0.00366004 ecorrs= -0.15261405 ecorrp= -0.58170145 ecorr= -0.81185943
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/002222\0 0.9050062
|
|
222222220/02222\0 -0.2118388
|
|
222222/22002222\0 -0.1672201
|
|
2222222/2002222\0 -0.1441340
|
|
2222222/00022222\ 0.1383334
|
|
2222222200/2222\0 0.1186667
|
|
222222/\/0022222\ 0.0832248
|
|
22222220/002222\2 -0.0648753
|
|
2222222200/22220\ -0.0640077
|
|
22222220/0022222\ 0.0578493
|
|
2222222/0002222\2 0.0508373
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00182238 -0.00366004 0.80380650
|
|
Singles 0.08082483 -0.15261405 -0.33578662
|
|
Pairs 0.16363243 -0.58170146 -1.27987931
|
|
Total 1.24627965 -0.73797555 -0.81185943
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.17059170
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.65242852
|
|
One electron energy -1156.68768618
|
|
Two electron energy 402.00458411
|
|
Virial quotient -1.00059824
|
|
Correlation energy -0.81185943
|
|
!RSPT2 STATE 2.3 Energy -551.982451127548
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.81914678
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.08192708
|
|
|
|
!RSPT expec <2.3|H|2.3> -551.827747091497
|
|
|
|
Correlation energy -0.81899941
|
|
!RSPT3 STATE 2.3 Energy -551.989591109147
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1915.19 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 706.66 217.59 215.90 232.92 8.96 31.16 0.00
|
|
REAL TIME * 722.58 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 195 conf 260 CSFs
|
|
N elec internal: 23922 conf 61740 CSFs
|
|
N-1 el internal: 25451 conf 107310 CSFs
|
|
N-2 el internal: 13546 conf 83646 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 0 5 0 2 )
|
|
Number of external orbitals: 300 ( 102 52 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42552507
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 107310
|
|
|
|
Number of internal configurations: 27082
|
|
Number of singly external configurations: 5947680
|
|
Number of doubly external configurations: 3264805
|
|
Total number of contracted configurations: 9239567
|
|
Total number of uncontracted configurations: 1017332776
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23904630
|
|
Zeroth-order valence energy: -10.20566861
|
|
Zeroth-order total energy: -450.74406397
|
|
First-order energy: -100.68146110
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9479396 words, CPU-Time: 0.40 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 953439 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.05375533 -0.01612660 -551.44165167 -0.01612660 -0.71899791 0.54D-01 0.17D+00 4.13
|
|
2 1 1 1.21982119 -0.76934004 -552.19486511 -0.75321344 0.00379887 0.31D-03 0.36D-03 11.52
|
|
3 1 1 1.21151568 -0.76823941 -552.19376448 0.00110062 -0.00074633 0.49D-05 0.27D-05 18.92
|
|
4 1 1 1.21198727 -0.76839489 -552.19391996 -0.00015548 0.00006216 0.65D-07 0.67D-07 26.27
|
|
5 1 1 1.21195902 -0.76838665 -552.19391172 0.00000824 -0.00000955 0.20D-08 0.11D-08 33.62
|
|
6 1 1 1.21196234 -0.76838765 -552.19391272 -0.00000100 0.00000108 0.38D-10 0.39D-10 41.01
|
|
7 1 1 1.21196205 -0.76838757 -552.19391263 0.00000009 -0.00000017 0.15D-11 0.84D-12 48.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21196205 -0.70479895 -552.13032402
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00250476 0.00114012
|
|
Space S -0.11708049 0.04994405
|
|
Space P -0.58521370 0.16087788
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.9%
|
|
S 12.4% 7.9%
|
|
P 0.1% 68.8% 1.2%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 48.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00114012 gnorms= 0.04994405 gnormp= 0.16087788 gnorm= 1.21196205
|
|
ecorri= -0.00250476 ecorrs= -0.11708049 ecorrp= -0.58521370 ecorr= -0.76838757
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222000222220 0.9567812
|
|
22222222200222200 -0.1222858
|
|
2222222/\002222/\ -0.1116863
|
|
22222222/0\222200 0.0916401
|
|
222222/2/002222\\ 0.0793914
|
|
22222222000222202 -0.0685445
|
|
222222/2\002222/\ 0.0643435
|
|
2222222/\00222220 -0.0610827
|
|
22222220000222222 -0.0591798
|
|
222222/\000222222 -0.0572517
|
|
22222220200222220 -0.0565404
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00114012 -0.00250476 0.76292610
|
|
Singles 0.04994405 -0.11708050 -0.25528754
|
|
Pairs 0.16087788 -0.58521371 -1.27602612
|
|
Total 1.21196205 -0.70479898 -0.76838757
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42552507
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.88458642
|
|
One electron energy -1159.20822539
|
|
Two electron energy 404.31366181
|
|
Virial quotient -1.00056049
|
|
Correlation energy -0.76838757
|
|
!RSPT2 STATE 1.1 Energy -552.193912634335
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.34097793
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.86662268
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.083268290666
|
|
|
|
Correlation energy -0.79715986
|
|
!RSPT3 STATE 1.1 Energy -552.222684932327
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1915.19 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 928.55 221.89 217.59 215.90 232.92 8.96 31.16 0.00
|
|
REAL TIME * 947.11 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 23097 conf 60465 CSFs
|
|
N-1 el internal: 23801 conf 102860 CSFs
|
|
N-2 el internal: 11680 conf 81705 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 0 5 0 2 )
|
|
Number of external orbitals: 300 ( 102 52 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.17545048
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.56D-04
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 102860
|
|
|
|
Number of internal configurations: 26218
|
|
Number of singly external configurations: 5722540
|
|
Number of doubly external configurations: 3264805
|
|
Total number of contracted configurations: 9013563
|
|
Total number of uncontracted configurations: 993093336
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23904630
|
|
Zeroth-order valence energy: -13.04542183
|
|
Zeroth-order total energy: -453.58381718
|
|
First-order energy: -97.59163330
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9085604 words, CPU-Time: 0.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 937930 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.05491507 -0.01647452 -551.19192501 -0.01647452 -0.67322593 0.55D-01 0.15D+00 5.63
|
|
2 1 1 1.20639514 -0.74825035 -551.92370083 -0.73177583 -0.00158502 0.11D-03 0.15D-03 12.67
|
|
3 1 1 1.21195955 -0.75060037 -551.92605085 -0.00235002 -0.00031218 0.11D-05 0.50D-06 19.78
|
|
4 1 1 1.21221881 -0.75068182 -551.92613230 -0.00008145 -0.00001399 0.92D-08 0.94D-08 26.84
|
|
5 1 1 1.21223016 -0.75068526 -551.92613575 -0.00000345 -0.00000241 0.21D-09 0.10D-09 33.84
|
|
6 1 1 1.21223129 -0.75068560 -551.92613609 -0.00000034 -0.00000019 0.31D-11 0.29D-11 40.87
|
|
7 1 1 1.21223139 -0.75068563 -551.92613612 -0.00000003 -0.00000003 0.90D-13 0.50D-13 47.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21223139 -0.68701622 -551.86246670
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00398711 0.00183941
|
|
Space S -0.12708218 0.05637506
|
|
Space P -0.55594693 0.15401692
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.2%
|
|
S 11.9% 7.9%
|
|
P 0.1% 66.1% 1.2%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 47.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00183941 gnorms= 0.05637506 gnormp= 0.15401692 gnorm= 1.21223139
|
|
ecorri= -0.00398711 ecorrs= -0.12708218 ecorrp= -0.55594693 ecorr= -0.75068563
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220/02222\0 0.9255484
|
|
22222222/002222\0 0.2065814
|
|
222222/2/\02222\0 -0.1353333
|
|
222222200/022222\ 0.0986550
|
|
222222/\0/022222\ 0.0764117
|
|
222222200/02222\2 -0.0732921
|
|
222222220/022220\ -0.0730528
|
|
222222202/02222\0 -0.0698402
|
|
2222222/\/02222\0 0.0661914
|
|
2222222/\/022220\ -0.0661422
|
|
222222/\0/02222\2 -0.0625962
|
|
222222/20\/2222\0 -0.0579930
|
|
2222222/2002222\0 -0.0567427
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00183941 -0.00398711 0.74197238
|
|
Singles 0.05637506 -0.12708217 -0.27771910
|
|
Pairs 0.15401692 -0.55594691 -1.21493891
|
|
Total 1.21223139 -0.68701619 -0.75068563
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.17545048
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.39454767
|
|
One electron energy -1154.17625323
|
|
Two electron energy 399.54946617
|
|
Virial quotient -1.00096408
|
|
Correlation energy -0.75068563
|
|
!RSPT2 STATE 1.3 Energy -551.926136115712
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.07500225
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.19062421
|
|
|
|
!RSPT expec <1.3|H|1.3> -551.821181229629
|
|
|
|
Correlation energy -0.78277509
|
|
!RSPT3 STATE 1.3 Energy -551.958225568476
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1915.19 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1144.36 215.80 221.89 217.59 215.90 232.92 8.96 31.16 0.00
|
|
REAL TIME * 1165.46 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 162 conf 230 CSFs
|
|
N elec internal: 23097 conf 60465 CSFs
|
|
N-1 el internal: 23801 conf 102860 CSFs
|
|
N-2 el internal: 11680 conf 81705 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 0 5 0 2 )
|
|
Number of external orbitals: 300 ( 102 52 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -551.17059170
|
|
1 -551.17545048
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 102860
|
|
|
|
Number of internal configurations: 26218
|
|
Number of singly external configurations: 5722540
|
|
Number of doubly external configurations: 3264805
|
|
Total number of contracted configurations: 9013563
|
|
Total number of uncontracted configurations: 993093336
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.67D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23904630
|
|
Zeroth-order valence energy: -11.39221132
|
|
Zeroth-order total energy: -451.93060667
|
|
First-order energy: -99.23998502
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9085604 words, CPU-Time: 0.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 937930 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.06610483 -0.01983145 -551.19042315 -0.01983145 -0.72097489 0.66D-01 0.16D+00 7.22
|
|
2 1 2 1.22731362 -0.78935441 -551.95994611 -0.76952296 0.00098869 0.78D-04 0.19D-03 14.27
|
|
3 1 2 1.22680926 -0.78984193 -551.96043362 -0.00048751 -0.00049305 0.27D-05 0.58D-06 21.35
|
|
4 1 2 1.22689874 -0.78987482 -551.96046652 -0.00003289 0.00001048 0.12D-07 0.35D-07 28.36
|
|
5 1 2 1.22689958 -0.78987514 -551.96046683 -0.00000032 -0.00000492 0.92D-09 0.19D-09 35.39
|
|
6 1 2 1.22690041 -0.78987538 -551.96046708 -0.00000025 0.00000015 0.58D-11 0.18D-10 42.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.22690041 -0.72180526 -551.89239696
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00340675 0.00155292
|
|
Space S -0.14093958 0.06525627
|
|
Space P -0.57745893 0.16009123
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.1%
|
|
S 11.4% 7.4%
|
|
P 0.1% 62.2% 1.2%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 42.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00155292 gnorms= 0.06525627 gnormp= 0.16009123 gnorm= 1.22690041
|
|
ecorri= -0.00340675 ecorrs= -0.14093958 ecorrp= -0.57745893 ecorr= -0.78987538
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/002222\0 0.9050062
|
|
222222220/02222\0 -0.2118388
|
|
222222/22002222\0 -0.1672201
|
|
2222222/2002222\0 -0.1441340
|
|
2222222/00022222\ 0.1383334
|
|
2222222200/2222\0 0.1186667
|
|
222222/\/0022222\ 0.0832248
|
|
22222220/002222\2 -0.0648753
|
|
2222222200/22220\ -0.0640077
|
|
22222220/0022222\ 0.0578493
|
|
2222222/0002222\2 0.0508373
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00155292 -0.00340674 0.78241925
|
|
Singles 0.06525627 -0.14093956 -0.30846187
|
|
Pairs 0.16009123 -0.57745886 -1.26383277
|
|
Total 1.22690041 -0.72180517 -0.78987538
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.17059170
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.65253219
|
|
One electron energy -1156.70880921
|
|
Two electron energy 402.04769119
|
|
Virial quotient -1.00055820
|
|
Correlation energy -0.78987538
|
|
!RSPT2 STATE 2.3 Energy -551.960467080630
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.83814431
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.13021082
|
|
|
|
!RSPT expec <2.3|H|2.3> -551.835244656378
|
|
|
|
Correlation energy -0.81546296
|
|
!RSPT3 STATE 2.3 Energy -551.986054653884
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1915.19 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1354.97 210.61 215.80 221.89 217.59 215.90 232.92 8.96 31.16 0.00
|
|
REAL TIME * 1378.36 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -551.986054653884
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-551.98605465 -551.95822557 -552.22268493 -551.98959111 -551.96098722 -552.22306489 -551.17059170
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|